WebMO Job Summary

199564: C14H10 anthracene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C14H10
Symmetry D2H
Basis 6-311+G(2d,p)
RB3LYP Energy -539.675719691 Hartree
ZPE 0.193119 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -539.473111 Hartree
Enthalpy -539.472167 Hartree
Free Energy -539.516111 Hartree
Cv 40.858 cal/mol-K
Entropy 92.488 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (200618)
CPU time 4342.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -539.660986808  
1 -539.674996873  
2 -539.675691360  
3 -539.675719691  
4 -539.675719691  
5 -539.675719691  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.15719 0.07195611305
b 0.45383 0.01513813933
c 0.37495 0.01250698575

Partial Charges

Atom Symbol Charge
1 C -0.172190  
2 C -0.172190  
3 C -0.224397  
4 C 0.162406  
5 C 0.162406  
6 C -0.224397  
7 H 0.085123  
8 C 0.044467  
9 C 0.162406  
10 C 0.162406  
11 C 0.044467  
12 H 0.083945  
13 C -0.224397  
14 C -0.172190  
15 C -0.172190  
16 C -0.224397  
17 H 0.085123  
18 H 0.084852  
19 H 0.084852  
20 H 0.085123  
21 H 0.083945  
22 H 0.085123  
23 H 0.084852  
24 H 0.084852  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B3U 89.5051 1.3373
2 AU 119.8022 0.0000
3 B1G 233.7751 0.0000
4 B1U 235.8577 1.4428
5 B2G 266.0675 0.0000
6 B3U 388.2433 0.0083
7 B3G 396.4411 0.0000
8 AG 397.9005 0.0000
9 B3U 476.7844 25.9299
10 B1G 482.6171 0.0000
11 AU 504.4641 0.0000
12 B3G 536.7159 0.0000
13 B2G 592.2547 0.0000
14 B2U 618.3885 8.4678
15 AG 643.8777 0.0000
16 B1U 662.5287 0.6426
17 B3U 736.2839 86.1585
18 AU 757.7053 0.0000
19 AG 763.0160 0.0000
20 B1G 765.9748 0.0000
21 B2G 782.6085 0.0000
22 B2U 819.2003 0.1575
23 B2G 839.4957 0.0000
24 AU 862.8987 0.0000
25 B3U 898.5094 57.4371
26 B2G 914.6904 0.0000
27 B1U 923.3266 1.9390
28 B3G 933.1340 0.0000
29 B1G 965.4926 0.0000
30 B3U 971.1956 7.4074
31 AU 985.7414 0.0000
32 B2G 986.2723 0.0000
33 B2U 1023.8834 7.9375
34 AG 1028.8477 0.0000
35 B3G 1126.9336 0.0000
36 B2U 1156.8017 1.6513
37 B1U 1175.3559 6.7094
38 B2U 1189.7667 1.3542
39 AG 1192.9338 0.0000
40 B3G 1213.3449 0.0000
41 AG 1286.0108 0.0000
42 B1U 1295.3011 5.4292
43 B3G 1298.7834 0.0000
44 B1U 1341.1290 4.3924
45 B2U 1374.8593 4.0696
46 B2U 1409.3824 1.3533
47 B3G 1420.4250 0.0000
48 AG 1421.0585 0.0000
49 B2U 1486.8171 1.2351
50 B1U 1488.4656 1.3378
51 AG 1518.6113 0.0000
52 B2U 1576.2422 6.8269
53 AG 1589.8874 0.0000
54 B3G 1620.9360 0.0000
55 B3G 1663.0658 0.0000
56 B1U 1665.5605 4.3482
57 B1U 3151.1857 8.6595
58 AG 3153.0625 0.0000
59 B3G 3155.7901 0.0000
60 B1U 3156.5223 11.4616
61 B2U 3160.1184 0.0001
62 AG 3161.4569 0.0000
63 B3G 3173.0009 0.0000
64 B1U 3173.2612 55.0208
65 B2U 3184.8053 48.4428
66 AG 3185.1648 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM.